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- Volume 7, Issue 1, 2011
Current Computer - Aided Drug Design - Volume 7, Issue 1, 2011
Volume 7, Issue 1, 2011
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Systematic Generation of Chemical Structures for Rational Drug Design Based on QSAR Models
Authors: Kimito Funatsu, Tomoyuki Miyao and Masamoto ArakawaThe first step in the process of drug development is to determine those lead compounds that demonstrate significant biological activity with regard to a target protein. Because this process is often costly and time consuming, there is a need to develop efficient methodologies for the generation of lead compounds for practical drug design. One promising approach for determining a potent lead compound is computational virtual Read More
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Recent Advances in Ligand-Based Drug Design: Relevance and Utility of the Conformationally Sampled Pharmacophore Approach
Authors: Chayan Acharya, Andrew Coop, James E. Polli and Alexander D. MacKerellIn the absence of three-dimensional (3D) structures of potential drug targets, ligand-based drug design is one of the popular approaches for drug discovery and lead optimization. 3D structure-activity relationships (3D QSAR) and pharmacophore modeling are the most important and widely used tools in ligand-based drug design that can provide crucial insights into the nature of the interactions between drug target and ligan Read More
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Conformational Diseases: Structural Studies of Aggregation of Polyglutamine Proteins
Authors: Elena Papaleo and Gaetano InvernizziProtein misfolding and aggregation into insoluble amyloid deposits are often associated with neurodegenerative disorders. In particular, the polyglutamine (polyQ) diseases are inherited disorders triggered by the expansion of the polyQ tract over its physiological length in the involved protein. The molecular mechanism of aggregation from the native protein into amyloids involves several steps including protein misfoldi Read More
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Optimization Methods for Virtual Screening on Novel Computational Architectures
Authors: Horacio Perez-Sanchez and Wolfgang WenzelThe numerous virtual screening (VS) methods that are used today in drug discovery processes differ mainly by the way they model the receptor and/or ligand and by the approach to perform screening. All these methods have in common that they screen databases of chemical compounds containing up to millions of ligands i.e. ZINC database. Larger databases increase the chances of generating hits or leads, but the comp Read More
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Designing New β-Lactams: Implications from Their Targets, Resistance Factors and Synthesizing Enzymes
Authors: Kian-Sim Goo and Tiow-Suan SimPenicillins and cephalosporins are β-lactam antibiotics widely used to treat bacterial infectious diseases. They mainly target the cell wall biosynthesis pathway to inhibit bacterial growth. The targets, known as penicillin-binding proteins, are enzymes involved in the polymerization of glycan chains, cross-linking them during bacterial cell wall formation. However, the dispensation of these antibiotics has been concomita Read More
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Volumes & issues
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Volume 21 (2025)
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Volume 20 (2024)
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Volume 19 (2023)
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Volume 18 (2022)
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Volume 17 (2021)
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Volume 16 (2020)
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Volume 15 (2019)
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Volume 14 (2018)
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Volume 13 (2017)
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Volume 12 (2016)
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Volume 11 (2015)
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Volume 10 (2014)
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Volume 9 (2013)
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Volume 8 (2012)
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Volume 7 (2011)
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Volume 6 (2010)
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Volume 5 (2009)
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Volume 4 (2008)
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Volume 3 (2007)
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Volume 2 (2006)
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Volume 1 (2005)
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